✦ LIBER ✦

Correlation betweenTcand a calculated force constant in homologous crystal structures

✍ Scribed by E. S. Machlin; T. Paul Chow

Book ID: 104626598
Publisher: Springer US
Year: 1978
Tongue: English
Weight: 677 KB
Volume: 31
Category: Article
ISSN: 0022-2291
DOI: 10.1007/bf00116047

No coin nor oath required. For personal study only.

✦ Synopsis

Correlations have been discovered which suggest that phases of the crystal structures A2, A15, C15, and D8b, that have Nb or Mo atoms occupying the chain sites in these structures, belong to a class having a common rigid band shape and having a common electron-phonon coupling mode responsible for To. The latter is identified as associated with transverse vibrations of atoms situated on sites along close-packed chains in these structures. On the basis of these correlations and known interatomic potentials, optimum Tc values may be predicted for hypothetical substances. NbMo2Be is predicted to form an A15 structure and to have an optimum Tc = 3OK.

📜 SIMILAR VOLUMES

A microscopic calculation of force const

A microscopic calculation of force constants in crystals

✍ H. Rakel; C. Falter; W. Ludwig 📂 Article 📅 1989 🏛 Springer 🌐 English ⚖ 569 KB

The calculation of crystal energies as a

The calculation of crystal energies as an aid in structural chemistry. I. A semi-empirical potential-field model with atomic constants as parameters

✍ Skorczyk, R. 📂 Article 📅 1976 🏛 International Union of Crystallography ⚖ 693 KB

Estimating force constants and calculati

Estimating force constants and calculating normal oscillations of the (U O2C14· 2H2O)2−anionic complex in a rubidium uranyl chloride crystal

✍ Phang Dinh Kieng; A. B. Kovrikov; A. I. Komyak 📂 Article 📅 1973 🏛 Springer US 🌐 English ⚖ 381 KB

Hydrogen bonding in diols and binary dio

Hydrogen bonding in diols and binary diol–water systems investigated using DFT methods. II. Calculated infrared OH-stretch frequencies, force constants, and NMR chemical shifts correlate with hydrogen bond geometry and electron density topology. A reevaluation of geometrical criteria for hydrogen bonding

✍ Roger A. Klein 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 187 KB 👁 1 views

## Abstract Although the two hydroxyl groups in 1,2‐diols interact as evidenced by NMR and IR spectroscopic shifts, electron density topological analysis has shown a bond critical point (BCP) and atomic bond path to be absent (Klein, R. A.; J Comp Chem 2002, 23, 585–599; J Am Chem Soc 2002, 124, 13